3-(furan-2-yl)-1-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholin-4-yl)propan-1-one

• ChemBase编号: 342812
• 分子式: C19H20F3NO3
• 平均质量: 367.3622096
• 单一同位素质量: 367.13952817
• SMILES: N1(C(=O)CCc2occc2)CC(OCC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(N1CCOC(C1)Cc1cccc(c1)C(F)(F)F)CCc1ccco1
• InChI: InChI=1S/C19H20F3NO3/c20-19(21,22)15-4-1-3-14(11-15)12-17-13-23(8-10-26-17)18(24)7-6-16-5-2-9-25-16/h1-5,9,11,17H,6-8,10,12-13H2
• InChIKey: JAYPSPKUVYZQEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(furan-2-yl)-1-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-(furan-2-yl)-1-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholin-4-yl)propan-1-one
• 别名: 4-[3-(2-furyl)propanoyl]-2-[3-(trifluoromethyl)benzyl]morpholine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3325608
• LogD (pH = 7.4): 3.3325608
• Log P: 3.3325608
• 摩尔折射率: 90.2131 cm^3
• 极化性: 33.804028 Å^3
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.43
• LOG S: -4.64
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 5